1-[1-(3-chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine

C18H16ClFN2O2S — CID 66925084

IUPAC1-[1-(3-chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccc(F)cc2)n(S(=O)(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C18H16ClFN2O2S/c1-21-11-13-9-18(14-5-7-16(20)8-6-14)22(12-13)25(23,24)17-4-2-3-15(19)10-17/h2-10,12,21H,11H2,1H3
InChIKeyYQKRSVWBSNMMHW-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.90
Rot. Bonds5

About 1-[1-(3-chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine

1-[1-(3-chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine (PubChem CID 66925084) has the molecular formula C18H16ClFN2O2S and a molecular weight of 378.86 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
PubChem CID66925084
Molecular FormulaC18H16ClFN2O2S
Molecular Weight378.86 g/mol
Exact Mass378.06
IUPAC Name1-[1-(3-chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccc(F)cc2)n(S(=O)(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C18H16ClFN2O2S/c1-21-11-13-9-18(14-5-7-16(20)8-6-14)22(12-13)25(23,24)17-4-2-3-15(19)10-17/h2-10,12,21H,11H2,1H3
InChIKeyYQKRSVWBSNMMHW-UHFFFAOYSA-N
XLogP3.90
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(3-chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine (CID 66925084) is 1-[1-(3-chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(3-chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2ccc(F)cc2)n(S(=O)(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 1-[1-(3-chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is YQKRSVWBSNMMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O2S/c1-21-11-13-9-18(14-5-7-16(20)8-6-14)22(12-13)25(23,24)17-4-2-3-15(19)10-17/h2-10,12,21H,11H2,1H3.
What are the key properties of 1-[1-(3-chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
1-[1-(3-chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 378.86 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 66925084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).